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Journal of Structural Chemistry

2016 year, number 5

A Quantum Chemical NMR Study of Branched and Unbranched Fluoropolymers

L.N. Ignatieva1, V.M. Buznik2
1Institute of Chemistry, Far East Branch, Russian Academy of Sciences, Vladivostok, Russia
2All-Russian Scientific Research Institute of Aviation Materials, Moscow, Russia
Keywords: квантово-химические расчеты, низкомолекулярные фторполимеры, спектры ЯМР F и C фторуглеродных молекул, quantum chemical calculations, low-molecular fluoro polymers, F and C NMR spectra of fluorocarbon molecules


The work demonstrates the results of quantum chemical calculations of 19F and 13С NMR spectra of model fluorocarbon C n F2 n +2 molecules with various configurations and hydrocarbon chain molecules. The possibilities to determine the chain length, formation of branches, identification of fluorine substitution for hydrogen during the fluorination of hydrocarbon paraffins and polymers are discussed.